4-(4-hexoxy-3-methoxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile

C19H23N3O3S — CID 168590243

IUPAC4-(4-hexoxy-3-methoxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESCCCCCCOc1ccc(-c2nc(SC)[nH]c(=O)c2C#N)cc1OC
InChIInChI=1S/C19H23N3O3S/c1-4-5-6-7-10-25-15-9-8-13(11-16(15)24-2)17-14(12-20)18(23)22-19(21-17)26-3/h8-9,11H,4-7,10H2,1-3H3,(H,21,22,23)
InChIKeySBTSNFGLIILZPE-UHFFFAOYSA-N
MW373.48 g/mol
LogP4.00
Rot. Bonds9

About 4-(4-hexoxy-3-methoxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile

4-(4-hexoxy-3-methoxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile (PubChem CID 168590243) has the molecular formula C19H23N3O3S and a molecular weight of 373.48 g/mol. Its IUPAC name is 4-(4-hexoxy-3-methoxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-(4-hexoxy-3-methoxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
PubChem CID168590243
Molecular FormulaC19H23N3O3S
Molecular Weight373.48 g/mol
Exact Mass373.15
IUPAC Name4-(4-hexoxy-3-methoxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESCCCCCCOc1ccc(-c2nc(SC)[nH]c(=O)c2C#N)cc1OC
InChIInChI=1S/C19H23N3O3S/c1-4-5-6-7-10-25-15-9-8-13(11-16(15)24-2)17-14(12-20)18(23)22-19(21-17)26-3/h8-9,11H,4-7,10H2,1-3H3,(H,21,22,23)
InChIKeySBTSNFGLIILZPE-UHFFFAOYSA-N
XLogP4.00
TPSA88.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.48
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_pyridone_B(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-(3,4-dioctoxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168588732
2-[4-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-2-methoxyphenoxy]acetamide
CID 168587737
methyl 2-[4-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-2-methoxyphenoxy]acetate
CID 168589932
4-(5-bromo-2-hexoxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168588039
4-[4-[2-(dimethylamino)ethoxy]-3-ethoxyphenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168589683
4-[4-methoxy-3-[(4-methoxyphenoxy)methyl]phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168590424
4-(4-butoxy-3-methoxy-5-prop-2-enylphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168589974
4-[4-methoxy-3-[(4-methylphenyl)methoxy]phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168590021
4-[3-ethoxy-4-(2-methylpropoxy)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168589735
[4-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-2-methoxyphenyl] 2-methylpropanoate
CID 168587858
4-(3-iodo-5-methoxy-4-propoxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168589263
4-[3-methoxy-4-(trifluoromethyl)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168589752

Frequently Asked Questions

What is the IUPAC name of 4-(4-hexoxy-3-methoxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 4-(4-hexoxy-3-methoxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile (CID 168590243) is 4-(4-hexoxy-3-methoxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-(4-hexoxy-3-methoxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 4-(4-hexoxy-3-methoxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile is CCCCCCOc1ccc(-c2nc(SC)[nH]c(=O)c2C#N)cc1OC.
What is the InChIKey of 4-(4-hexoxy-3-methoxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile?
The InChIKey is SBTSNFGLIILZPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O3S/c1-4-5-6-7-10-25-15-9-8-13(11-16(15)24-2)17-14(12-20)18(23)22-19(21-17)26-3/h8-9,11H,4-7,10H2,1-3H3,(H,21,22,23).
What are the key properties of 4-(4-hexoxy-3-methoxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile?
4-(4-hexoxy-3-methoxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile has a molecular weight of 373.48 g/mol, XLogP of 4.00, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-hexoxy-3-methoxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 168590243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).